alchemlyb.estimators.BAR¶
- class alchemlyb.estimators.BAR(maximum_iterations=10000, relative_tolerance=1e-07, method='false-position', verbose=False)¶
Bennett acceptance ratio (BAR).
- Parameters
maximum_iterations (int, optional) – Set to limit the maximum number of iterations performed.
relative_tolerance (float, optional) – Set to determine the relative tolerance convergence criteria.
method (str, optional, default='false-position') – choice of method to solve BAR nonlinear equations, one of ‘self-consistent-iteration’ or ‘false-position’ (default: ‘false-position’)
verbose (bool, optional) – Set to True if verbose debug output is desired.
- delta_f_¶
The estimated dimensionless free energy difference between each state.
- Type
DataFrame
- d_delta_f_¶
The estimated statistical uncertainty (one standard deviation) in dimensionless free energy differences.
- Type
DataFrame
- __init__(maximum_iterations=10000, relative_tolerance=1e-07, method='false-position', verbose=False)¶
Initialize self. See help(type(self)) for accurate signature.
Methods
__init__
([maximum_iterations, …])Initialize self.
fit
(u_nk)Compute overlap matrix of reduced potentials using Bennett acceptance ratio.
get_params
([deep])Get parameters for this estimator.
set_params
(**params)Set the parameters of this estimator.